1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine

C12H16BrF2NS — CID 106942551

IUPAC1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine
SMILESCC(C)(C)SCC(N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NS/c1-12(2,3)17-6-9(16)10-8(14)5-4-7(13)11(10)15/h4-5,9H,6,16H2,1-3H3
InChIKeyMMCGOSBBECHSMD-UHFFFAOYSA-N
MW324.23 g/mol
LogP4.26
Rot. Bonds3

About 1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine

1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine (PubChem CID 106942551) has the molecular formula C12H16BrF2NS and a molecular weight of 324.23 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine
PubChem CID106942551
Molecular FormulaC12H16BrF2NS
Molecular Weight324.23 g/mol
Exact Mass323.02
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine
SMILESCC(C)(C)SCC(N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NS/c1-12(2,3)17-6-9(16)10-8(14)5-4-7(13)11(10)15/h4-5,9H,6,16H2,1-3H3
InChIKeyMMCGOSBBECHSMD-UHFFFAOYSA-N
XLogP4.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706
N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine
CID 106942553
1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine
CID 106944684
(1R)-1-(3-bromo-2,6-difluorophenyl)-4-methylpentan-1-amine
CID 171205160
1-(3-bromo-2,6-difluorophenyl)-2-cyclopentylsulfanylethanamine
CID 106942562
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313035
(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313666
1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine
CID 65132660
3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 117449262
1-(3-bromo-2,6-difluorophenyl)-2-(2-methylphenyl)ethanamine
CID 106942346
ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate
CID 171205164

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine (CID 106942551) is 1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine is CC(C)(C)SCC(N)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine?
The InChIKey is MMCGOSBBECHSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NS/c1-12(2,3)17-6-9(16)10-8(14)5-4-7(13)11(10)15/h4-5,9H,6,16H2,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine?
1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine has a molecular weight of 324.23 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine is sourced from PubChem (CID 106942551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).